USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 180:sc= 0.00566 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 79:sc= 0.386 USER MOD Single : A 12 ASN : amide:sc= -0.785 K(o=-0.79,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.613 2.949 0.403 1.00 0.00 N ATOM 21 CA CYS A 3 -1.965 2.572 1.704 1.00 0.00 C ATOM 22 C CYS A 3 -2.987 2.447 2.849 1.00 0.00 C ATOM 23 O CYS A 3 -2.721 1.802 3.844 1.00 0.00 O ATOM 24 CB CYS A 3 -0.923 3.640 2.054 1.00 0.00 C ATOM 25 SG CYS A 3 0.456 3.864 0.904 1.00 0.00 S ATOM 0 HA CYS A 3 -1.497 1.595 1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.439 4.595 2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.510 3.399 3.033 1.00 0.00 H new ATOM 30 N SER A 4 -4.125 3.072 2.669 1.00 0.00 N ATOM 31 CA SER A 4 -5.207 3.032 3.704 1.00 0.00 C ATOM 32 C SER A 4 -6.147 1.832 3.460 1.00 0.00 C ATOM 33 O SER A 4 -7.188 1.719 4.081 1.00 0.00 O ATOM 34 CB SER A 4 -5.991 4.359 3.634 1.00 0.00 C ATOM 35 OG SER A 4 -6.505 4.408 2.310 1.00 0.00 O ATOM 0 H SER A 4 -4.354 3.616 1.837 1.00 0.00 H new ATOM 0 HA SER A 4 -4.770 2.911 4.695 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.794 4.383 4.371 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.344 5.212 3.839 1.00 0.00 H new ATOM 0 HG SER A 4 -7.022 5.232 2.190 1.00 0.00 H new ATOM 41 N TYR A 5 -5.734 0.977 2.557 1.00 0.00 N ATOM 42 CA TYR A 5 -6.516 -0.244 2.193 1.00 0.00 C ATOM 43 C TYR A 5 -5.645 -1.448 2.614 1.00 0.00 C ATOM 44 O TYR A 5 -4.567 -1.609 2.073 1.00 0.00 O ATOM 45 CB TYR A 5 -6.760 -0.226 0.663 1.00 0.00 C ATOM 46 CG TYR A 5 -7.660 -1.393 0.215 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.897 -1.601 0.799 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.247 -2.249 -0.788 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.702 -2.642 0.391 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.056 -3.290 -1.196 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.286 -3.494 -0.610 1.00 0.00 C ATOM 52 OH TYR A 5 -10.091 -4.537 -1.020 1.00 0.00 O ATOM 0 H TYR A 5 -4.860 1.079 2.042 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.487 -0.295 2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.222 0.719 0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.804 -0.283 0.142 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.235 -0.940 1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.285 -2.102 -1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.664 -2.791 0.858 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.722 -3.951 -1.982 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.642 -5.035 -1.735 1.00 0.00 H new ATOM 62 N PRO A 6 -6.108 -2.256 3.547 1.00 0.00 N ATOM 63 CA PRO A 6 -5.249 -3.255 4.254 1.00 0.00 C ATOM 64 C PRO A 6 -4.344 -4.120 3.346 1.00 0.00 C ATOM 65 O PRO A 6 -3.162 -4.192 3.622 1.00 0.00 O ATOM 66 CB PRO A 6 -6.211 -4.121 5.081 1.00 0.00 C ATOM 67 CG PRO A 6 -7.616 -3.515 4.946 1.00 0.00 C ATOM 68 CD PRO A 6 -7.526 -2.294 4.019 1.00 0.00 C ATOM 0 HA PRO A 6 -4.525 -2.720 4.868 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.202 -5.151 4.724 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.903 -4.144 6.126 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.310 -4.251 4.539 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.999 -3.222 5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.217 -2.386 3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.788 -1.378 4.549 1.00 0.00 H new ATOM 76 N PRO A 7 -4.867 -4.749 2.312 1.00 0.00 N ATOM 77 CA PRO A 7 -4.041 -5.626 1.428 1.00 0.00 C ATOM 78 C PRO A 7 -3.002 -4.795 0.662 1.00 0.00 C ATOM 79 O PRO A 7 -1.902 -5.258 0.434 1.00 0.00 O ATOM 80 CB PRO A 7 -5.027 -6.323 0.512 1.00 0.00 C ATOM 81 CG PRO A 7 -6.314 -5.512 0.563 1.00 0.00 C ATOM 82 CD PRO A 7 -6.294 -4.697 1.866 1.00 0.00 C ATOM 0 HA PRO A 7 -3.463 -6.360 1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -6.374 -0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.202 -7.348 0.838 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.386 -4.852 -0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.183 -6.169 0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.621 -3.671 1.699 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.961 -5.126 2.614 1.00 0.00 H new ATOM 90 N CYS A 8 -3.373 -3.593 0.284 1.00 0.00 N ATOM 91 CA CYS A 8 -2.406 -2.726 -0.464 1.00 0.00 C ATOM 92 C CYS A 8 -1.263 -2.356 0.486 1.00 0.00 C ATOM 93 O CYS A 8 -0.113 -2.298 0.099 1.00 0.00 O ATOM 94 CB CYS A 8 -3.047 -1.420 -0.927 1.00 0.00 C ATOM 95 SG CYS A 8 -1.920 -0.336 -1.844 1.00 0.00 S ATOM 0 H CYS A 8 -4.289 -3.180 0.458 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.065 -3.281 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.906 -1.651 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.425 -0.883 -0.057 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.550 0.745 -2.198 1.00 0.00 H new ATOM 100 N PHE A 9 -1.642 -2.117 1.717 1.00 0.00 N ATOM 101 CA PHE A 9 -0.644 -1.743 2.754 1.00 0.00 C ATOM 102 C PHE A 9 0.191 -2.986 3.086 1.00 0.00 C ATOM 103 O PHE A 9 1.342 -2.875 3.449 1.00 0.00 O ATOM 104 CB PHE A 9 -1.377 -1.248 4.009 1.00 0.00 C ATOM 105 CG PHE A 9 -0.328 -0.626 4.945 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.217 0.599 4.612 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.092 -1.257 6.102 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.165 1.186 5.415 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.045 -0.666 6.909 1.00 0.00 C ATOM 110 CZ PHE A 9 1.583 0.557 6.563 1.00 0.00 C ATOM 0 H PHE A 9 -2.606 -2.166 2.045 1.00 0.00 H new ATOM 0 HA PHE A 9 0.006 -0.947 2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.137 -0.513 3.744 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.890 -2.073 4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.105 1.100 3.711 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.326 -2.214 6.375 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.583 2.144 5.143 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.369 -1.162 7.812 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.330 1.018 7.192 1.00 0.00 H new ATOM 120 N ALA A 10 -0.417 -4.140 2.949 1.00 0.00 N ATOM 121 CA ALA A 10 0.305 -5.416 3.242 1.00 0.00 C ATOM 122 C ALA A 10 1.406 -5.604 2.185 1.00 0.00 C ATOM 123 O ALA A 10 2.353 -6.337 2.394 1.00 0.00 O ATOM 124 CB ALA A 10 -0.690 -6.583 3.186 1.00 0.00 C ATOM 0 H ALA A 10 -1.385 -4.252 2.646 1.00 0.00 H new ATOM 0 HA ALA A 10 0.753 -5.384 4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.169 -7.516 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.474 -6.428 3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.135 -6.635 2.192 1.00 0.00 H new ATOM 130 N THR A 11 1.230 -4.921 1.080 1.00 0.00 N ATOM 131 CA THR A 11 2.207 -4.985 -0.049 1.00 0.00 C ATOM 132 C THR A 11 3.258 -3.886 0.186 1.00 0.00 C ATOM 133 O THR A 11 4.384 -4.004 -0.256 1.00 0.00 O ATOM 134 CB THR A 11 1.458 -4.741 -1.377 1.00 0.00 C ATOM 135 OG1 THR A 11 0.452 -5.743 -1.405 1.00 0.00 O ATOM 136 CG2 THR A 11 2.340 -5.082 -2.593 1.00 0.00 C ATOM 0 H THR A 11 0.432 -4.309 0.911 1.00 0.00 H new ATOM 0 HA THR A 11 2.692 -5.960 -0.100 1.00 0.00 H new ATOM 0 HB THR A 11 1.124 -3.704 -1.426 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.294 -5.473 -0.830 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.781 -4.899 -3.511 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.233 -4.457 -2.581 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.631 -6.132 -2.549 1.00 0.00 H new ATOM 144 N ASN A 12 2.847 -2.848 0.878 1.00 0.00 N ATOM 145 CA ASN A 12 3.752 -1.702 1.189 1.00 0.00 C ATOM 146 C ASN A 12 3.506 -1.274 2.655 1.00 0.00 C ATOM 147 O ASN A 12 2.935 -0.230 2.914 1.00 0.00 O ATOM 148 CB ASN A 12 3.426 -0.565 0.199 1.00 0.00 C ATOM 149 CG ASN A 12 4.321 0.669 0.432 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.165 0.711 1.307 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.159 1.706 -0.343 1.00 0.00 N ATOM 0 H ASN A 12 1.901 -2.749 1.246 1.00 0.00 H new ATOM 0 HA ASN A 12 4.804 -1.967 1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.558 -0.923 -0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.379 -0.280 0.304 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.736 2.537 -0.211 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.455 1.686 -1.081 1.00 0.00 H new ATOM 158 N PRO A 13 3.945 -2.096 3.586 1.00 0.00 N ATOM 159 CA PRO A 13 3.778 -1.820 5.043 1.00 0.00 C ATOM 160 C PRO A 13 4.675 -0.652 5.476 1.00 0.00 C ATOM 161 O PRO A 13 4.569 -0.155 6.580 1.00 0.00 O ATOM 162 CB PRO A 13 4.134 -3.125 5.749 1.00 0.00 C ATOM 163 CG PRO A 13 4.885 -3.995 4.724 1.00 0.00 C ATOM 164 CD PRO A 13 4.656 -3.386 3.331 1.00 0.00 C ATOM 0 HA PRO A 13 2.763 -1.515 5.296 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.756 -2.934 6.624 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.235 -3.632 6.101 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.949 -4.026 4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.522 -5.022 4.756 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.600 -3.221 2.812 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.059 -4.048 2.704 1.00 0.00 H new ATOM 172 N ASP A 14 5.534 -0.258 4.571 1.00 0.00 N ATOM 173 CA ASP A 14 6.486 0.862 4.816 1.00 0.00 C ATOM 174 C ASP A 14 5.856 2.221 4.469 1.00 0.00 C ATOM 175 O ASP A 14 6.534 3.229 4.516 1.00 0.00 O ATOM 176 CB ASP A 14 7.735 0.607 3.955 1.00 0.00 C ATOM 177 CG ASP A 14 8.331 -0.762 4.331 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.844 -1.736 3.777 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.238 -0.760 5.149 1.00 0.00 O ATOM 0 H ASP A 14 5.615 -0.680 3.646 1.00 0.00 H new ATOM 0 HA ASP A 14 6.749 0.899 5.873 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.473 0.626 2.897 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.471 1.395 4.116 1.00 0.00 H new ATOM 184 N CYS A 15 4.586 2.218 4.137 1.00 0.00 N ATOM 185 CA CYS A 15 3.897 3.500 3.782 1.00 0.00 C ATOM 186 C CYS A 15 3.233 4.119 5.023 1.00 0.00 C ATOM 187 O CYS A 15 2.566 5.133 4.956 1.00 0.00 O ATOM 188 CB CYS A 15 2.846 3.205 2.698 1.00 0.00 C ATOM 189 SG CYS A 15 1.933 4.628 2.051 1.00 0.00 S ATOM 0 H CYS A 15 3.998 1.385 4.097 1.00 0.00 H new ATOM 0 HA CYS A 15 4.626 4.217 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.345 2.712 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.127 2.494 3.104 1.00 0.00 H new